GENERAL INFO

Title: 000153437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1142.08170188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5013 -1.7626 0.0683 4.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7444 -134.4121 -130.3109 -19.7454 0.5702 -0.5254

JOB |

Energies

Energy Value Units
SCF Done: -1142.08170201 Eh
Zero-point correction 0.248876 Eh
Thermal correction to Energy 0.269938 Eh
Thermal correction to Enthalpy 0.270882 Eh
Thermal correction to Gibbs Free Energy 0.195548 Eh
Sum of electronic and zero-point Energies -1141.832826 Eh
Sum of electronic and thermal Energies -1141.811764 Eh
Sum of electronic and thermal Enthalpies -1141.810820 Eh
Sum of electronic and thermal Free Energies -1141.886154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5093 1.7419 0.0685 4.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3168 -134.2632 -130.3317 20.0597 -0.0760 -0.1355

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